2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 615316
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-27-21-7-5-18(6-8-21)13-25-11-10-24(16-20(25)9-12-26)15-19-14-23(3)22-17(19)2/h5-8,14,20,26H,4,9-13,15-16H2,1-3H3
• InChIKey: RRBKUASFWFTUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79490155
• LogD (pH = 7.4): 0.97004706
• Log P: 1.674227
• 摩尔折射率: 120.798 cm^3
• 极化性: 42.282467 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.1
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6